methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate

C27H34N2O5S — CID 139681878

IUPACmethyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate
SMILESCOC(=O)CCCCC/C=C1/C(=O)C(Sc2nccn2C)=CC1(O)CCCCOc1ccccc1
InChIInChI=1S/C27H34N2O5S/c1-29-18-17-28-26(29)35-23-20-27(32,16-10-11-19-34-21-12-6-5-7-13-21)22(25(23)31)14-8-3-4-9-15-24(30)33-2/h5-7,12-14,17-18,20,32H,3-4,8-11,15-16,19H2,1-2H3/b22-14-
InChIKeyLJXXCFUZJDVPGG-HMAPJEAMSA-N
MW498.65 g/mol
LogP5.01
Rot. Bonds14

About methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate

methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate (PubChem CID 139681878) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate.

Molecular Properties

Compound Namemethyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate
PubChem CID139681878
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Namemethyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate
SMILESCOC(=O)CCCCC/C=C1/C(=O)C(Sc2nccn2C)=CC1(O)CCCCOc1ccccc1
InChIInChI=1S/C27H34N2O5S/c1-29-18-17-28-26(29)35-23-20-27(32,16-10-11-19-34-21-12-6-5-7-13-21)22(25(23)31)14-8-3-4-9-15-24(30)33-2/h5-7,12-14,17-18,20,32H,3-4,8-11,15-16,19H2,1-2H3/b22-14-
InChIKeyLJXXCFUZJDVPGG-HMAPJEAMSA-N
XLogP5.01
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681792
(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one
CID 139681869
(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681803
methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 15728585
(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one
CID 139681798
(5Z)-3-butyl-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681794
(5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 15728580
phenyl 5-phenoxypentanoate
CID 54534861
phenyl 7-(2-methylimidazol-1-yl)heptanoate
CID 67587513
2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 62380046
methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate
CID 3849132
methyl 11-(4-phenyldiazenylphenoxy)undecanoate
CID 151541407

Frequently Asked Questions

What is the IUPAC name of methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate?
The IUPAC name of methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate (CID 139681878) is methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate.
What is the SMILES notation for methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate?
The canonical SMILES for methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate is COC(=O)CCCCC/C=C1/C(=O)C(Sc2nccn2C)=CC1(O)CCCCOc1ccccc1.
What is the InChIKey of methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate?
The InChIKey is LJXXCFUZJDVPGG-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-29-18-17-28-26(29)35-23-20-27(32,16-10-11-19-34-21-12-6-5-7-13-21)22(25(23)31)14-8-3-4-9-15-24(30)33-2/h5-7,12-14,17-18,20,32H,3-4,8-11,15-16,19H2,1-2H3/b22-14-.
What are the key properties of methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate?
methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 498.65 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 139681878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).